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DOE OSTI2024

Using Satellite and ARM Observations to Evaluate Cold Air Outbreak Cloud Transitions in E3SM Global Storm‐Resolving Simulations

Abstract This study examines marine boundary layer cloud regime transition during a cold air outbreak (CAO) over the Norwegian Sea, simulated by a global storm‐resolving model (GSRM) known as the Simple Cloud‐Resolving Energy Exascale Earth System Model Atmosphere Model (SCREAM). By selecting observational references based on a combination of large‐scale conditions rather than strict time‐matched comparisons, this study finds that SCREAM qualitatively captures the CAO cloud transition, including boundary layer growth, cloud mesoscale structure, and phase partitioning. SCREAM also accurately locates the greatest ice and liquid in the mesoscale updrafts, however, underestimates supercooled liquid water in cumulus clouds. The model evaluation approach adopted by this study takes advantages of the existing computational‐expensive global simulations of GSRM and the available observations to understand model performance and can be applied to assessments of other cloud regimes in different regions. Such practice provides valuable guidance on the future effort to correct and improve biased model behaviors.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Isotope effects in liquid water via deep potential molecular dynamics

A comprehensive microscopic understanding of ambient liquid water is a major challenge for ab initio simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as extensive sampling of configuration space. Due to the presence of light atoms (e.g. 𝐻 or 𝐷), nuclear quantum fluctuations lead to observable changes in the structural properties of liquid water (e.g. isotope effects), and therefore provide yet another challenge for ab initio approaches. In this work, we demonstrate that the combination of dispersion-inclusive hybrid density functional theory (DFT), the Feynman discretised path-integral (PI) approach, and machine learning (ML) constitutes a versatile ab initio based framework that enables extensive sampling of both thermal and nuclear quantum fluctuations on a quite accurate underlying PES. In particular, we employ the recently developed deep potential molecular dynamics (DPMD) model – a neural-network representation of the ab initio PES – in conjunction with a PI approach based on the generalised Langevin equation (PIGLET) to investigate how isotope effects influence the structural properties of ambient liquid 𝐻⁢2⁢𝑂 and 𝐷⁢2⁢𝑂. Through a detailed analysis of the interference differential cross sections as well as several radial and angular distribution functions, we demonstrate that this approach can furnish a semi-quantitative prediction of these subtle isotope effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Hydration structure of flat and stepped MgO surfaces

We investigate the solvation structure of flat and stepped MgO(001) in neutral liquid water using ab initio molecular dynamics based on a hybrid density functional with dispersion corrections. Our simulations show that the MgO surface is covered by a densely packed layer of mixed intact and dissociated adsorbed water molecules in a planar arrangement with strong intermolecular H-bonds. The water dissociation fractions in this layer are >20% and >30% on the flat and stepped surfaces, respectively. Slightly above the first water layer, we observe metastable OH groups perpendicular to the interface, similar to those reported in low temperature studies of water monolayers on MgO. Here, these species receive hydrogen bonds from four nearby water molecules in the first layer and have their hydrophobic H end directed toward bulk water, while their associated protons are bound to surface oxygens. The formation of these OH species is attributed to the strong basicity of the MgO surface and can be relevant for understanding various phenomena from morphology evolution and growth of (nano)crystalline MgO particles to heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide

Ab initio molecular dynamics liquid-quench simulations and hybrid density functional calculations are performed to model the effects of room-temperature atomic fluctuations and photo-illumination on the structural and electronic properties of amorphous sub-stoichiometric In 2 O 2.96 . A large configurational ensemble is employed to reliably predict the distribution of localized defects as well as their response to the thermal and light activation. The results reveal that the illumination effects on the carrier concentration are greater in amorphous configurations with shorter In–O bond length and reduced polyhedral sharing as compared to the structures with a more uniform morphology. Further, the obtained correlation between the photo-induced carrier density and the reduction in the number of fully coordinated In-atoms implies that metal oxides with a significant fraction of crystalline/amorphous interfaces would show a more pronounced response to illumination. Photo-excitation also produces In–O 2 –In defects that have not been previously found in sub-stoichiometric amorphous oxides; these defects are responsible for carrier instabilities due to overdoping.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Chemical evolution in nitrogen shocked beyond the molecular stability limit

Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular dynamics simulations using a machine-learned interatomic potential. The model is shown to be capable of recovering the structure, dynamics, speciation, and kinetics in hot compressed liquid nitrogen predicted by first-principles molecular dynamics, as well as the measured principal shock Hugoniot and double shock experimental data, albeit without shock cooling. Our results indicate that a purely molecular dissociation description of nitrogen chemistry under shock compression provides an incomplete picture and that short oligomers form in non-negligible quantities. Finally, this suggests that classical models representing the shock dissociation of nitrogen as a transition to an atomic fluid need to be revised to include reversible polymerization effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Molecular structure of the coalescence of liquid interfaces

When two bodies of liquid merge, their interfaces must also rupture and rearrange into one. Virtually no information is available concerning the small-scale dynamics of this process. Molecular dynamics simulations of coalescence in systems of about 10,000 Lennard-Jones particles have been performed, arranged so as to mimic laboratory experiments on dense liquids. The coalescence event begins when molecules near the boundary of one liquid body thermally fluctuate into the range of attraction of the other, forming a string of mutually attracting molecules. These molecules gradually thicken into a tendril, which continues to thicken as the bodies smoothly combine in a zipper-like merger.

Koplik, Joel↗

DOE OSTI2019

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

The presently available linear scaling approaches to density-functional tight-binding (DFTB) based on the fragment molecular orbital (FMO) method are severely impacted by the problem of artificial charge transfer due to the self-interaction error (SIE), which hampers the simulation of zwitterionic systems such as biopolymers or ionic liquids. Here we report an extension of FMO-DFTB where we included a long-range corrected (LC) functional designed to mitigate the DFTB SIE, called the FMO-LC-DFTB method, resulting in a robust method which succeeds in simulating zwitterionic systems. Both energy and analytic gradient are developed for the gas phase and the polarizable continuum model of solvation. The scaling of FMO-LC-DFTB with system size N is shown to be almost linear, O( N 1.13–1.28 ), and its numerical accuracy is established for a variety of representative systems including neutral and charged polypeptides. It is shown that pair interaction energies between fragments for two mini-proteins are in excellent agreement with results from long-range corrected density functional theory. Here the new method was employed in long time scale (1 ns) molecular dynamics simulations of the tryptophan cage protein (PDB: 1L2Y) in the gas phase for four different protonation states and in stochastic global minimum structure searches for 1-ethyl-3-methylimidazolium nitrate ionic liquid clusters containing up to 2300 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Cryogenic Propellant Tank Drain Simulation with a Stratified Ullage Nodal Model

Cryogenic propellant tank pressurization systems maintain tank pressure within specified limits to comply with propellant thermodynamic and tank structural design requirements. Many pump-fed cryogenic liquid propulsion systems control tank pressure using an autogenous pressurization system. Autogenous pressurization systems vaporize and heat propellant to produce the pressurant gas delivered to the tank. While autogenous pressurization systems eliminate the need for a separate pressurant gas storage and delivery system, they couple pressurant mass requirements to propellant mass requirements. Accurate prediction of autogenous pressurant mass during propellant drain is essential in optimizing cryogenic propellant tank designs.

Richard G Hibbs↗

NASA NTRS2009

Modeling and Simulation of Variable Mass, Flexible Structures

The advent of the new Ares I launch vehicle has highlighted the need for advanced dynamic analysis tools for variable mass, flexible structures. This system is composed of interconnected flexible stages or components undergoing rapid mass depletion through the consumption of solid or liquid propellant. In addition to large rigid body configuration changes, the system simultaneously experiences elastic deformations. In most applications, the elastic deformations are compatible with linear strain-displacement relationships and are typically modeled using the assumed modes technique. The deformation of the system is approximated through the linear combination of the products of spatial shape functions and generalized time coordinates. Spatial shape functions are traditionally composed of normal mode shapes of the system or even constraint modes and static deformations derived from finite element models of the system. Equations of motion for systems undergoing coupled large rigid body motion and elastic deformation have previously been derived through a number of techniques [1]. However, in these derivations, the mode shapes or spatial shape functions of the system components were considered constant. But with the Ares I vehicle, the structural characteristics of the system are changing with the mass of the system. Previous approaches to solving this problem involve periodic updates to the spatial shape functions or interpolation between shape functions based on system mass or elapsed mission time. These solutions often introduce misleading or even unstable numerical transients into the system. Plus, interpolation on a shape function is not intuitive. This paper presents an approach in which the shape functions are held constant and operate on the changing mass and stiffness matrices of the vehicle components. Each vehicle stage or component finite element model is broken into dry structure and propellant models. A library of propellant models is used to describe the distribution of mass in the fuel tank or Solid Rocket Booster (SRB) case for various propellant levels. Based on the mass consumed by the liquid engine or SRB, the appropriate propellant model is coupled with the dry structure model for the stage. Then using vehicle configuration data, the integrated vehicle model is assembled and operated on by the constant system shape functions. The system mode shapes and frequencies can then be computed from the resulting generalized mass and stiffness matrices for that mass configuration. The rigid body mass properties of the vehicle are derived from the integrated vehicle model. The coupling terms between the vehicle rigid body motion and elastic deformation are also updated from the constant system shape functions and the integrated vehicle model. This approach was first used to analyze variable mass spinning beams and then prototyped into a generic dynamics simulation engine. The resulting code was tested against Crew Launch Vehicle (CLV-)class problems worked in the TREETOPS simulation package and by Wilson [2]. The Ares I System Integration Laboratory (SIL) is currently being developed at the Marshall Space Flight Center (MSFC) to test vehicle avionics hardware and software in a hardware-in-the-loop (HWIL) environment and certify that the integrated system is prepared for flight. The Ares I SIL utilizes the Ares Real-Time Environment for Modeling, Integration, and Simulation (ARTEMIS) tool to simulate the launch vehicle and stimulate avionics hardware. Due to the presence of vehicle control system filters and the thrust oscillation suppression system, which are tuned to the structural characteristics of the vehicle, ARTEMIS must incorporate accurate structural models of the Ares I launch vehicle. The ARTEMIS core dynamics simulation models the highly coupled nature of the vehicle flexible body dynamics, propellant slosh, and vehicle nozzle inertia effects combined with mass and flexible body properties that vary significant with time during the flight. All forces that act on the vehicle during flight must be simulated, including deflected engine thrust force, spatially distributed aerodynamic forces, gravity, and reaction control jet thrust forces. These forces are used to excite an integrated flexible vehicle, slosh, and nozzle dynamics model for the vehicle stack that simulates large rigid body translations and rotations along with small elastic deformations. Highly effective matrix math operations on a distributed, threaded high-performance simulation node allow ARTEMIS to retain up to 30 modes of flex for real-time simulation. Stage elements that separate from the stack during flight are propagated as independent rigid six degrees of freedom (6DOF) bodies. This paper will present the formulation of the resulting equations of motion, solutions to example problems, and describe the resulting dynamics simulation engine within ARTEMIS.

Tobbe, Patrick A.↗

DOE OSTI2021

Validation of numerical models for seismic fluid-structure-interaction analysis of nuclear, safety-related equipment

Seismic design, qualification, and risk assessment of nuclear safety-related vessels filled with liquid will have to consider the interaction between the vessel (tank), the contained liquid, and submerged components, if any. Seismic fluid-structure-interaction (FSI) analysis of nuclear vessels will rely on numerical models, which are required to be verified and validated. This study validates previously-verified numerical models using test data generated from earthquake-simulator experiments involving a cylindrical tank. Two solvers in LS-DYNA for FSI simulations are used for the numerical analysis: Arbitrary-Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD). Numerical and test results are compared for responses critical to seismic design of advanced reactor vessels: hydrodynamic pressures on the tank wall, reactions at the support, and wave heights of the contained liquid. Analysis is performed for one-, two-, and three-directional seismic inputs with a range of intensity, and rocking motions. The accuracy of the numerical results and different methods for outputting wave heights are discussed. Recommendations for validation of seismic FSI numerical models of advanced reactors are provided. As a result, the validation exercise presented in this study is broadly applicable to cylindrical tanks, regardless of industry sector.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Droplet-Gas Interactions in Nanoelectrospray Multiphase Flow

Electrospray (ES) is production of a charged droplet plume that transits from an electrically biased supply capillary to a counter electrode under the influence of an electric field. Drag interactions with the surrounding gas decelerate the droplets while transferring the momentum from droplets to accelerate the surrounding gas, resulting in an induced gas flow. This work seeks to characterize the structure of the resulting gas jet and identify the key mechanisms defining the flow structure. The phenomenon of gas jets produced by momentum transfer from nano-electrospray (nES) plumes is explored with schlieren visualization, thermal anemometry, and numerical simulations. Schlieren visualization experiments provide information on the flow structure in support of simulation predictions, and the hot thermistor anemometry measurements of gas velocities outside the spray demonstrate quantitatively validated simulation results. The study reveals the formation of a moderately high velocity coaxial gas jet within the nES plume and provides insight into the overall flow structure of the induced flow. The multiphase electrohydrodynamic simulations enable numerical experimentation to explore the fundamental physics of coupled droplet-gas transport and the resulting flow structure. The simulations, confirmed by the experiments, reveal gas jetting induced by nES with a narrow (sub hundred micrometers in diameter) core originating from the nES liquid-jet breakup region and a surrounding larger-in-extent zone (several hundred micrometers in diameter) of lower velocity gas flow within the electrospray plume. This behavior is due to nES ejecting a stream of droplets from the tip of a narrow liquid cone-jet, where the combined effect of many small droplets transferring momentum to a confined region of gas yields a narrow but high-velocity gas stream. Furthermore, the micro-jets produced by nES have practical utility for mass spectrometry, 3D printing and fabrication, and thermal management.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

SHarD: A beam dynamics simulation code for dielectric laser accelerators based on spatial harmonic field expansion

In order to demonstrate acceleration of electrons to relativistic scales by an on chip dielectric laser accelerator (DLA), a ponderomotive focusing scheme capable of capturing and transporting electrons through nanometer-scale apertures over extended interaction lengths has been proposed. Here we present a Matlab-based numerical code (SHarD) utilizing a spatial harmonic expansion of the fields within the dielectric structure to simulate the evolution of the beam phase space distribution in this scheme. The code can be used to optimize key-parameters for the accelerator performance such as the final energy, transverse spot size evolution and total number of electrons accelerated through currently fabricated structures. Eventually, the simulation model will be applied to inform the phase mask profile to be added to a pulse front tilt drive laser pulse using a liquid crystal mask in the experimental setup being assembled at UCLA Pegasus Laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Simulating Observations of Southern Ocean Clouds and Implications for Climate

Southern Ocean (S. Ocean) clouds are important for climate prediction. Yet previous global climate models failed to accurately represent cloud phase distributions in this observation-sparse region. In this study, data from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES) experiment is compared to constrained simulations from a global climate model (the Community Atmosphere Model, CAM). Nudged versions of CAM are found to reproduce many of the features of detailed in situ observations, such as cloud location, cloud phase, and boundary layer structure. The simulation in CAM6 has improved its representation of S. Ocean clouds with adjustments to the ice nucleation and cloud microphysics schemes that permit more supercooled liquid. Comparisons between modeled and observed hydrometeor size distributions suggest that the modeled hydrometeor size distributions represent the dual peaked shape and form of observed distributions, which is remarkable given the scale difference between model and observations. Comparison to satellite observations of cloud physics is difficult due to model assumptions that do not match retrieval assumptions. Some biases in the model's representation of S. Ocean clouds and aerosols remain, but the detailed cloud physical parameterization provides a basis for process level improvement and direct comparisons to observations. This is crucial because cloud feedbacks and climate sensitivity are sensitive to the representation of S. Ocean clouds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Critical fluctuations in liquid–liquid extraction organic phases controlled by extractant and diluent molecular structure

Extractant aggregation in liquid–liquid extraction organic phases impacts extraction energetics and is related to the deleterious efficiency-limiting liquid–liquid phase transition known as third phase formation. Using small angle X-ray scattering, we find that structural heterogeneities across a wide range of compositions in binary mixtures of malonamide extractants and alkane diluents are well described by Ornstein–Zernike scattering. This suggests that structure in these simplified organic phases originates from the critical point associated with the liquid–liquid phase transition. To confirm this, we measure the temperature dependence of the organic phase structure, finding critical exponents consistent with the 3D Ising model. Molecular dynamics simulations were also consistent with this mechanism for extractant aggregation. Due to the absence of water or any other polar solutes required to form reverse-micellar-like nanostructures, these fluctuations are inherent to the binary extractant/diluent mixture. Further, we also show how the molecular structure of the extractant and diluent modulate these critical concentration fluctuations by shifting the critical temperature: critical fluctuations are suppressed by increasing extractant alkyl tail lengths or decreasing diluent alkyl chain lengths. This is consistent with how extractant and diluent molecular structure are known to impact metal and acid loading capacity in many-component LLE organic phases, suggesting phase behavior of practical systems may be effectively studied in simplified organic phases. Overall, the explicit connection between molecular structure, aggregation and phase behavior demonstrated here will enable the design of more efficient separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Localized High Concentration Electrolyte Behavior near a Lithium-Metal Anode Surface

Wide-scale practical application of rechargeable lithium-metal batteries remains a significant challenge due to dendrite growth. To overcome this challenge, electrolytes must be designed to allow for the formation of protective solid electrolyte interphase (SEI) layers on the highly reactive lithium-metal anode (LMA) surfaces. Recently, novel localized high-concentration electrolytes (LHCEs) were introduced as a potential solution to enable dendrite-free cycling of LMAs, by using an inert solvent to “dilute” the high concentration electrolytes. Ideally, the diluent itself does not dissolve the salt but is miscible with the solvent to form a localized high concentrated salt/solvent cluster surrounded by the diluent. However, detailed structure and potential surface reactions that may take place in LHCE environment are not yet clear. In this work, we investigated the reactivity of a 1M lithium bis(fluorosulfonyl)imide (LiFSI) in a mixture of dimethoxyethane (DME)/Tris(2,2,2-trifluoroethyl)orthoformate (TFEO) (1:3 by mol) electrolyte near a Li metal surface based on density functional theory and ab-initio molecular dynamics (MD) simulations. Selected liquid interfacial configurations were obtained from classical MD simulasults indicate that when salt and TFEO molecules are close to each other and to the surface, fluorine anions resulting from the fast salt anion decomposition can trigger a cascade of reactions that lead to the decomposition of TFEO. However, if the Li cation is initially solvated by DME and the anion forming a complex, the stability of the anion increases significantly. The Li solvated structure is implied in the LHCE concept; however statistically the larger amount of TFEO molecules suggest also the first scenario leading to TFEO decomposition. Therefore, the broader implication of our simulations is that the defluorination of TFEO may contribute, together with the anion decomposition, to the observed rapid formation of a stable SEI on the surface of the lithium metal; consequently, favorably affecting the stability of LMAs during battery operation.

Zheng, Yu↗

DOE OSTI2019

Short- and Intermediate-Range Structure and Dynamics of Fe-Ni-C Liquid Under Compression

Properties of liquid Fe alloys under high-pressure conditions are crucial for understanding the composition, thermal state, and dynamics of Earth’s core. Experiments on such liquids, however, are often performed under pressures far below those of the outer core, necessitating long extrapolations of experimental results to core conditions. Such estimates can be complicated by light elements possibly forming pressure-dependent molecular clusters that can significantly affect the physical properties of liquids as core conditions are approached. First-principles molecular dynamics simulations were employed to compute the properties of an Fe-Ni-C liquid with a composition of Fe 3.7 Ni 0.37 C at 1673 K and pressures from 0 to 67 GPa to benchmark computational methods on pressure effects on the structure and properties of the liquid relative to low pressure experimental results. The short-range structure is manifested by the coordination number (CN) of Fe/Ni-Fe/Ni being around 12, indicative of a nearly close-packed structure in the pressure range, and the CN of C-Fe/Ni gradual increasing from 6.5 to 8.5, indicative of an approximately octahedral to cubic transition as pressure increases. The Fe/Ni-Fe/Ni bond distance, however, is found to be 10 times more compressible than the C-Fe/Ni distance. The intermediate-range structure of Fe/Ni-Fe/Ni and C-Fe/Ni subsystems, described by a partial configurationally decomposed distribution function, undergoes substantial changes, characterized by a significant increase of the number of polyhedra that share 3 atoms with each other. Such dense configurations are related to an increased bulk modulus, decreased diffusion coefficient, decreased activation volume for diffusion, and increased shear viscosity. Reproducing the experimental observations at low pressures provides important support for modeling the liquid under the conditions relevant to the outer core.

58 GEOSCIENCES↗

DOE OSTI2021

Direct Observation of Ultrafast Hydrogen Bond Strengthening in Liquid Water

Water is one of the most important, yet least understood, liquids in nature. Many anomalous properties of liquid water originate from its well-connected hydrogen bond network, including unusually efficient vibrational energy redistribution and relaxation. An accurate description of the ultrafast vibrational motion of water molecules is essential for understanding the nature of hydrogen bonds and many solution-phase chemical reactions. Most existing knowledge of vibrational relaxation in water is built upon ultrafast spectroscopy experiments. However, these experiments cannot directly resolve the motion of the atomic positions and require difficult translation of spectral dynamics into hydrogen bond dynamics. Here we measured the ultrafast structural response to the excitation of the OH stretching vibration in liquid water with femtosecond temporal and atomic spatial resolution using liquid ultrafast electron scattering. We observed a transient hydrogen bond contraction of roughly 0.04 Å on a timescale of 80 femtoseconds, followed by a thermalization on a timescale of ~1 picosecond. Molecular dynamics simulations reveal the need to treat the distribution of the shared proton in the hydrogen bond quantum mechanically to capture the structural dynamics on the femtosecond timescales. Our experiment and simulations unveiled the intermolecular character of the water vibration preceding the relaxation of the OH stretch.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Capturing Nucleation at 4D Atomic Resolution

Nucleation plays a critical role in many physical and biological phenomena ranging from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a challenging process to study especially in the early stage when several atoms/molecules start to form a new phase from its parent phase. Here, we advance atomic electron tomography to study early stage nucleation at 4D atomic resolution. Using FePt nanoparticles as a model system, we reveal that early stage nuclei are irregularly shaped, each has a core of a maximum order parameter, and an order parameter gradient points from the core to the boundary of the nucleus. We capture the structure and dynamics of the same nuclei undergoing growth, fluctuation, dissolution, merging and/or division, which are regulated by the distribution of the order parameter and its gradient. These experimental results differ from classical nucleation theory (CNT) and to explain them we propose an order parameter gradient model, which is more general and thermodynamically more favourable than CNT. We further corroborate this model using molecular dynamics simulations of heterogeneous and homogeneous nucleation in the liquid-solid phase transition of Pt. Here, we anticipate that the order parameter gradient model is applicable to different kinds of nucleation processes and our experimental method opens the door to study the structure and dynamics of materials with 4D atomic resolution.

74 ATOMIC AND MOLECULAR PHYSICS↗